Task 38609476

Name MCL1_A28_A25_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND7917_1
Workunit 31562519
Created 14 Apr 2026, 23:59:32 UTC
Sent 14 Apr 2026, 23:59:39 UTC
Report deadline 19 Apr 2026, 23:59:39 UTC
Received 15 Apr 2026, 4:07:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 44 min 28 sec
CPU time 1 hours 44 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 541.82 MB
Peak swap size 8.19 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:24:06 (16160): wrapper (7.9.26016): starting
11:24:06 (16160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
11:24:07 (16160): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:24:07 (16160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:06:09 (16160): C:/Windows/system32/cmd.exe exited; CPU time 6268.093750
13:06:09 (16160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 143810801 bytes.
Dumping objects ->
{3835607} normal block at 0x0000023FB026C650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000023FB026C6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000023FB026C500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835574} normal block at 0x0000023FB026C7A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000023FAE135080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835532} normal block at 0x0000023FB02B4570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000023FB02CE260, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835518} normal block at 0x0000023FAE12E220, 8 bytes long.
 Data: <  {&#174;?   > 00 00 7B AE 3F 02 00 00 
{3834786} normal block at 0x0000023FB02CED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000023FAE12E3B0, 8 bytes long.
 Data: <&#176;G4&#176;?   > B0 47 34 B0 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000023FAE120DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023FAE121E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000023FAE135BF0, 16 bytes long.
 Data: <Hm &#174;?           > 48 6D 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023FAE136370, 16 bytes long.
 Data: < m &#174;?           > 20 6D 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023FAE12F960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000023FAE1364B0, 16 bytes long.
 Data: < l &#174;?           > F8 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023FAE135BA0, 16 bytes long.
 Data: <&#208;l &#174;?           > D0 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023FAE135B50, 16 bytes long.
 Data: <&#168;l &#174;?           > A8 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023FAE135B00, 16 bytes long.
 Data: < l &#174;?           > 80 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FAE135160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000023FAE1366E0, 16 bytes long.
 Data: <   &#174;?           > E8 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023FAE1305C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000023FAE135D80, 16 bytes long.
 Data: <&#192;  &#174;?           > C0 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023FAE135C90, 16 bytes long.
 Data: <   &#174;?           > 98 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023FAE1362D0, 16 bytes long.
 Data: <p  &#174;?           > 70 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FAE1369B0, 16 bytes long.
 Data: <H  &#174;?           > 48 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FAE136280, 16 bytes long.
 Data: <   &#174;?           > 20 F5 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FAE135CE0, 16 bytes long.
 Data: <   &#174;?           > F8 F4 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FAE12F9C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000023FAE135AB0, 16 bytes long.
 Data: <&#208;  &#174;?           > D0 F4 11 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023FAE11F4D0, 320 bytes long.
 Data: <&#176;Z &#174;?   &#192;  &#174;?   > B0 5A 13 AE 3F 02 00 00 C0 F9 12 AE 3F 02 00 00 
{280} normal block at 0x0000023FAE136410, 16 bytes long.
 Data: <`l &#174;?           > 60 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023FAE136230, 16 bytes long.
 Data: <8l &#174;?           > 38 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FAE130560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000023FAE136550, 16 bytes long.
 Data: < l &#174;?           > 10 6C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023FAE130080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000023FAE136690, 16 bytes long.
 Data: <Xk &#174;?           > 58 6B 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023FAE136910, 16 bytes long.
 Data: <0k &#174;?           > 30 6B 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FAE136050, 16 bytes long.
 Data: < k &#174;?           > 08 6B 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FAE1367D0, 16 bytes long.
 Data: < j &#174;?           > E0 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FAE136190, 16 bytes long.
 Data: <&#184;j &#174;?           > B8 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FAE136460, 16 bytes long.
 Data: < j &#174;?           > 90 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023FAE1363C0, 16 bytes long.
 Data: < L &#174;?           > 90 4C 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023FAE134C90, 40 bytes long.
 Data: <&#192;c &#174;?   pE+&#176;?   > C0 63 13 AE 3F 02 00 00 70 45 2B B0 3F 02 00 00 
{266} normal block at 0x0000023FAE1360A0, 16 bytes long.
 Data: <pj &#174;?           > 70 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023FAE136640, 16 bytes long.
 Data: <Hj &#174;?           > 48 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023FAE1303E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000023FAE136140, 16 bytes long.
 Data: < j &#174;?           > 20 6A 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023FAE136A20, 992 bytes long.
 Data: <@a &#174;?      &#174;?   > 40 61 13 AE 3F 02 00 00 E0 03 13 AE 3F 02 00 00 
{98} normal block at 0x0000023FAE12FD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000023FAE12D910, 16 bytes long.
 Data: < P &#174;?           > F0 50 13 AE 3F 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000023FAE1350F0, 40 bytes long.
 Data: < &#217; &#174;?      &#174;?   > 10 D9 12 AE 3F 02 00 00 80 FD 12 AE 3F 02 00 00 
{73} normal block at 0x0000023FAE12D5A0, 16 bytes long.
 Data: <  &#210;^            > 80 EA D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FAE12DF00, 16 bytes long.
 Data: <@ &#210;^            > 40 E9 D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FAE12DC30, 16 bytes long.
 Data: < W&#207;^            > F8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023FAE12E310, 16 bytes long.
 Data: <&#216;W&#207;^            > D8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023FAE12E040, 16 bytes long.
 Data: <P &#207;^            > 50 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023FAE12DDC0, 16 bytes long.
 Data: <0 &#207;^            > 30 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023FAE12E130, 16 bytes long.
 Data: <  &#207;^            > E0 02 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023FAE12E400, 16 bytes long.
 Data: <  &#207;^            > 10 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023FAE12DB90, 16 bytes long.
 Data: <p &#207;^            > 70 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023FAE12E2C0, 16 bytes long.
 Data: < &#192;&#205;^            > 18 C0 CD 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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